3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propylsulfanyl]propanoic acid

C19H23F2NO4S2 — CID 10455448

IUPAC3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCCN1C(=O)SCC1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C19H23F2NO4S2/c20-19(21,14-5-2-1-3-6-14)16(23)8-7-15-13-28-18(26)22(15)10-4-11-27-12-9-17(24)25/h1-3,5-8,15-16,23H,4,9-13H2,(H,24,25)/b8-7+
InChIKeyQEEKCBSQISJAIE-BQYQJAHWSA-N
MW431.53 g/mol
LogP3.83
Rot. Bonds11

About 3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propylsulfanyl]propanoic acid

3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propylsulfanyl]propanoic acid (PubChem CID 10455448) has the molecular formula C19H23F2NO4S2 and a molecular weight of 431.53 g/mol. Its IUPAC name is 3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propylsulfanyl]propanoic acid
PubChem CID10455448
Molecular FormulaC19H23F2NO4S2
Molecular Weight431.53 g/mol
Exact Mass431.10
IUPAC Name3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCCN1C(=O)SCC1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C19H23F2NO4S2/c20-19(21,14-5-2-1-3-6-14)16(23)8-7-15-13-28-18(26)22(15)10-4-11-27-12-9-17(24)25/h1-3,5-8,15-16,23H,4,9-13H2,(H,24,25)/b8-7+
InChIKeyQEEKCBSQISJAIE-BQYQJAHWSA-N
XLogP3.83
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propylsulfanyl]propanoic acid?
The IUPAC name of 3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propylsulfanyl]propanoic acid (CID 10455448) is 3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propylsulfanyl]propanoic acid?
The canonical SMILES for 3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propylsulfanyl]propanoic acid is O=C(O)CCSCCCN1C(=O)SCC1/C=C/C(O)C(F)(F)c1ccccc1.
What is the InChIKey of 3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propylsulfanyl]propanoic acid?
The InChIKey is QEEKCBSQISJAIE-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H23F2NO4S2/c20-19(21,14-5-2-1-3-6-14)16(23)8-7-15-13-28-18(26)22(15)10-4-11-27-12-9-17(24)25/h1-3,5-8,15-16,23H,4,9-13H2,(H,24,25)/b8-7+.
What are the key properties of 3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propylsulfanyl]propanoic acid?
3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propylsulfanyl]propanoic acid has a molecular weight of 431.53 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]propylsulfanyl]propanoic acid is sourced from PubChem (CID 10455448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).